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PUBCHEM-ZINC05835379

 MMsINC code: MMs03407735
Type: Neutral
Formula: C8H12N2O2
SMILES:   OC(=O)CCN1C=CC=CC1N
InChI:   InChI=1/C8H12N2O2/c9-7-3-1-2-5-10(7)6-4-8(11)12/h1-3,5,7H,4,6,9H2,(H,11,12)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=-4.36869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.196 g/mol  logS: 0.13449  SlogP: 0.1314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19847  Sterimol/B1: 2.83474  Sterimol/B2: 2.85957  Sterimol/B3: 4.36453
  Sterimol/B4: 4.9453  Sterimol/L: 11.0133 
 
 Surface and Volume Properties
  Accessible surface: 368.027  Positive charged surface: 248.359  Negative charged surface: 119.669  Volume: 166.125
  Hydrophobic surface: 194.956  Hydrophilic surface: 173.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.